1-(1,3-benzodioxol-5-ylmethyl)-1-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]-3-propylurea

C29H34N6O4 — CID 42833402

About 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]-3-propylurea

1-(1,3-benzodioxol-5-ylmethyl)-1-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]-3-propylurea (PubChem CID 42833402) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]-3-propylurea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]-3-propylurea
• PubChem CID: 42833402
• Molecular Formula: C29H34N6O4
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.26
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]-3-propylurea
• SMILES: CCCNC(=O)N(CC(=O)N1CCCN(c2ccc(-c3ccccc3)nn2)CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H34N6O4/c1-2-13-30-29(37)35(19-22-9-11-25-26(18-22)39-21-38-25)20-28(36)34-15-6-14-33(16-17-34)27-12-10-24(31-32-27)23-7-4-3-5-8-23/h3-5,7-12,18H,2,6,13-17,19-21H2,1H3,(H,30,37)
• InChIKey: XYFIUKXLIWXDCM-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]-3-propylurea?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]-3-propylurea (CID 42833402) is 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]-3-propylurea.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]-3-propylurea?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]-3-propylurea is CCCNC(=O)N(CC(=O)N1CCCN(c2ccc(-c3ccccc3)nn2)CC1)Cc1ccc2c(c1)OCO2.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]-3-propylurea?

The InChIKey is XYFIUKXLIWXDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4/c1-2-13-30-29(37)35(19-22-9-11-25-26(18-22)39-21-38-25)20-28(36)34-15-6-14-33(16-17-34)27-12-10-24(31-32-27)23-7-4-3-5-8-23/h3-5,7-12,18H,2,6,13-17,19-21H2,1H3,(H,30,37).

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]-3-propylurea?

1-(1,3-benzodioxol-5-ylmethyl)-1-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]-3-propylurea has a molecular weight of 530.63 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]-3-propylurea is sourced from PubChem (CID 42833402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).